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International Journal of Engineering and Technical Research (IJETR)
ISSN: 2321-0869 (O) 2454-4698 (P) Volume-7, Issue-5, May 2017

Modeling and Simulation of CNT Using VNL
Manju Bala, Prof.(Dr).JanakKumar B. patel, Rajbir

Abstract— Modeling and simulation of metallic are
performed through ATK and VNL by quantum wise. The
simulation results for the voltage current of length of 17.32
shows more conduction if the length is 21.92 the simulation
results for the current voltage shows less conduction.
Index Terms— carbon nanotubes, arm, chair, zigzag, VNL.

Virtual Nanolab (VNL) is a graphical interface that provides
a group of modeling tools; the function of these tools is to
set-up, investigate, and study nanoscale structures such as
molecules, bulk and two-probe systems. The quantum
mechanical equations that describe these systems are solved
by VNL by using advanced software architecture and
numerical methods to implement “ab initio” calculations.
VNL simulates the electronic structure and the transport
properties for the different systems based on two main
techniques discussed before in this chapter; those techniques
are density functional theory (DFT) and non-equilibrium
Green’s functions (NEGF). All the calculations performed in
VNL are done by the Atomistix ToolKit (ATK) which is the
main engine for computing the scripts.
Following are the design specifications for CNT used to
model CNT-metal contacts:

C-C bond length

1.422 Å




2.072 Å


11.287 Å

Atoms in unit Cell


Band Gap


Chiral Angle

19.1 degree


V-I Characteristic:

Model & Simulation 1 : CNT – Al Contact Two
Probe System
Model of 17.32 Å

Manju Bala, Student,M.Tech. ECE, ASET, Amity University Haryana
Prof.(Dr).JanakKumar B. patel, Professor, ECE, ASET, Amity
University Haryana
Rajbir, Assistant Professor, ECE, ASET, Amity University Haryana



Modeling and Simulation of CNT Using VNL
Model & Simulation 2 : CNT – Al Contact
Two Probe System
Modelof 21.92 Å

Bulk configuration of (4,1)
V-I Characteristic

The quantum wise software with the first principles of ATK
AND VNL allowsto focus on the properties of CNT of
various (n,m) vectors.

Bulk configuration of (4,5)
The band structure obtained using ATK of all the three
configurations of carbon nanotubes is


Band structure for (4,0)
Bulk configuration of (4,0)



International Journal of Engineering and Technical Research (IJETR)
ISSN: 2321-0869 (O) 2454-4698 (P) Volume-7, Issue-5, May 2017
Modeling and Simulations for Metal-CNT contact by
replacing the Carbon atoms in CNT by atoms of another
element i.e. Si (For which the Model have been created and
need to get the results)
Modeling and Simulations for Metal-CNT contact on varying
the temperature of the system.



Band structure of (4,1)

Peter J.F. Harris“CarbonNanotubes and Related Structure,”
Cambridge University Press (2009).
Mark Lundstrom and Jing Guo (2008), “Nanoscale Transistor Device
Physics, Modeling and
Simulation,” United States of America,
SupriyoDatta (2009),”Quantum Transport Atom to Transistor”
UnitedKingdom,Cambridge University Press.
R. Marteletal.,“Ambipolar Electrical Transport in Semiconducting
Single-Wall Carbon Nanotubes,” Phys. Rev. Lett. (2011).
R. Martel, T. Schmidt, H.R. Shea, T. Hertel, and Ph. Avouris, Singleand Multi-wall Carbon Nanotube Field-effect Transistors, Applied
Physics Letters, October 2015.
A. Javey, J. Guo, M. Paulsson, Q. Wang, D. Mann, M. Lundstrom, and
H. J.Dai "High-field quasiballistic transport in short carbon nanotubes,"
Physical Review Letters, vol. 92, pp.106804.1-106804.4, 2009
R. Martel et al., Carbon Nanotube Field-Effect Transistors and Logic
Circuits, Session 7, Design Automation Conference, June 10-14, 2002,
New Orleans, Lousiana, USA

Band structure of (4,5)
Reveals the computational studies of I-V characterstics of
CNT-Metal by changing some various parameters. The
Simulation results for the Voltage Current of different lengths
(11.96 & 17.32 Å) shows conduction more of Ohmic kind,
although the CNT used for the simulation is of
Semiconducting in Nature. This is due to the direct transport
as the CNTs are of very short lengths.
The Metal-CNT contact for the length of 21.92 Å, the
simulation results for the Current-Voltage are Close to the
behavior of Shottky Diode. Computational analysis has been
concluded and is proposed in the future work.
So for getting the more satisfactory results, we need to
perform the simulations of CNTs of longer lengths in order to
avoid direct transport.
Modeling and Simulations for Metal-CNT contact by varying
the CNT Diameter.



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